HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.727 | 11.997 | 15.216 | 75.93 | 72.45 | 74.95 | - | - | Download CIF |
| MACE | P-1 (2) | 9.483 | 12.064 | 14.183 | 77.15 | 76.12 | 78.78 | -1065.979 eV | 2.45% | Download CIF |
| MACE-OFF | P-1 (2) | 9.350 | 11.767 | 14.918 | 75.44 | 73.32 | 76.62 | -128664.222 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 9.729 | 12.004 | 15.227 | 75.89 | 72.45 | 74.97 | -1058.685 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.140 | 12.113 | 14.050 | 73.14 | 74.99 | 74.51 | -1065.779 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.876 | 11.746 | 14.621 | 98.63 | 109.17 | 104.89 | -128664.195 kJ/mol | 9.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.023 | 11.960 | 15.172 | 97.25 | 108.61 | 106.89 | -1058.592 eV | 8.88% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.